N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide

C14H20ClN3O3 — CID 108883542

IUPACN-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide
SMILESNCCCN(C=O)C(=O)NCCCOc1ccccc1Cl
InChIInChI=1S/C14H20ClN3O3/c15-12-5-1-2-6-13(12)21-10-4-8-17-14(20)18(11-19)9-3-7-16/h1-2,5-6,11H,3-4,7-10,16H2,(H,17,20)
InChIKeyUEKDYJJOJKNYHJ-UHFFFAOYSA-N
MW313.78 g/mol
LogP1.63
Rot. Bonds9

About N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide

N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide (PubChem CID 108883542) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide
PubChem CID108883542
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC NameN-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide
SMILESNCCCN(C=O)C(=O)NCCCOc1ccccc1Cl
InChIInChI=1S/C14H20ClN3O3/c15-12-5-1-2-6-13(12)21-10-4-8-17-14(20)18(11-19)9-3-7-16/h1-2,5-6,11H,3-4,7-10,16H2,(H,17,20)
InChIKeyUEKDYJJOJKNYHJ-UHFFFAOYSA-N
XLogP1.63
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-chlorophenoxy)ethyl]ethane-1,2-diamine
CID 69274969
ethyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883684
N-(3-aminopropyl)-N-[2-(2-methylphenyl)ethylcarbamoyl]formamide
CID 108899749
N-(2-aminoethyl)-3-(2-chlorophenoxy)propanamide;hydrochloride
CID 119383062
1-[3-(2-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]urea
CID 108883382
1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea
CID 108883678
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108883450
1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883455
1-[2-(2-chlorophenoxy)ethyl]-3-[2-(4-chlorophenyl)ethyl]-1-methylurea
CID 27532112
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide?
The IUPAC name of N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide (CID 108883542) is N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide?
The canonical SMILES for N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide is NCCCN(C=O)C(=O)NCCCOc1ccccc1Cl.
What is the InChIKey of N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide?
The InChIKey is UEKDYJJOJKNYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c15-12-5-1-2-6-13(12)21-10-4-8-17-14(20)18(11-19)9-3-7-16/h1-2,5-6,11H,3-4,7-10,16H2,(H,17,20).
What are the key properties of N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide?
N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide has a molecular weight of 313.78 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[3-(2-chlorophenoxy)propylcarbamoyl]formamide is sourced from PubChem (CID 108883542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).